4 papers
Pushing Biomolecular Utility-Diversity Frontiers with Supergroup Relative Policy Optimization
Xinwu Ye, He Cao, Hao Li +5
Biomolecular generators are often adapted with reward feedback to improve task-specific utility, but pushing utility alone can concentrate generation on a narrow family of candidat…
FORGE: Fragment-Oriented Ranking and Generation for Context-Aware Molecular Optimization
Qingchuan Zhang, He Cao, Hao Li +6
Molecular optimization seeks to improve a molecule through small structural edits while preserving similarity to the starting compound. Recent language-model approaches typically t…
Omni-Mol: Multitask Molecular Model for Any-to-any Modalities
Chengxin Hu, Hao Li, Yihe Yuan +3
In the molecular domain, numerous studies have explored the use of multimodal large language models (LLMs) to construct a general-purpose, multi-task molecular model. However, thes…
Exploring Hierarchical Molecular Graph Representation in Multimodal LLMs
Chengxin Hu, Hao Li, Yihe Yuan +2
Following the milestones in large language models (LLMs) and multimodal models, we have seen a surge in applying LLMs to biochemical tasks. Leveraging graph features and molecular…